methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate

C17H27NO4 — CID 135526351

IUPACmethyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC(=O)OC
InChIInChI=1S/C17H27NO4/c1-5-6-9-18-12-10-17(2,3)11-14(20)16(12)13(19)7-8-15(21)22-4/h19H,5-11H2,1-4H3/b16-13?,18-12+
InChIKeyZNRPAPCTEGCRRH-JAYOHMJJSA-N
MW309.41 g/mol
LogP3.38
Rot. Bonds6

About methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate

methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate (PubChem CID 135526351) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
PubChem CID135526351
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC(=O)OC
InChIInChI=1S/C17H27NO4/c1-5-6-9-18-12-10-17(2,3)11-14(20)16(12)13(19)7-8-15(21)22-4/h19H,5-11H2,1-4H3/b16-13?,18-12+
InChIKeyZNRPAPCTEGCRRH-JAYOHMJJSA-N
XLogP3.38
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
(2E)-3-butylimino-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135627578
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
methyl 4-hydroxy-4-(2-imino-4,4-dimethyl-6-oxocyclohexylidene)butanoate
CID 135495404
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135608795
3-benzylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
CID 135466684
(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-propan-2-yliminocyclohexan-1-one
CID 135472566
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate?
The IUPAC name of methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate (CID 135526351) is methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate?
The canonical SMILES for methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate is CCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC(=O)OC.
What is the InChIKey of methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate?
The InChIKey is ZNRPAPCTEGCRRH-JAYOHMJJSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-6-9-18-12-10-17(2,3)11-14(20)16(12)13(19)7-8-15(21)22-4/h19H,5-11H2,1-4H3/b16-13?,18-12+.
What are the key properties of methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate?
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate has a molecular weight of 309.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate is sourced from PubChem (CID 135526351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).